[(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate

C23H36O7 — CID 58932824

IUPAC[(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC(CC(C)CC)O[C@@]1(OC)C(C)(C)/C=C/C=O
InChIInChI=1S/C23H36O7/c1-8-16(3)13-18-14-17(15-20(26)27-6)21(29-19(25)9-2)23(28-7,30-18)22(4,5)11-10-12-24/h10-12,15-16,18,21H,8-9,13-14H2,1-7H3/b11-10+,17-15+/t16?,18?,21-,23+/m0/s1
InChIKeyVGKVTVMSKXLYFI-JHQCJUJJSA-N
MW424.53 g/mol
LogP3.76
Rot. Bonds10

About [(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate

[(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate (PubChem CID 58932824) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is [(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate
PubChem CID58932824
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name[(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC(CC(C)CC)O[C@@]1(OC)C(C)(C)/C=C/C=O
InChIInChI=1S/C23H36O7/c1-8-16(3)13-18-14-17(15-20(26)27-6)21(29-19(25)9-2)23(28-7,30-18)22(4,5)11-10-12-24/h10-12,15-16,18,21H,8-9,13-14H2,1-7H3/b11-10+,17-15+/t16?,18?,21-,23+/m0/s1
InChIKeyVGKVTVMSKXLYFI-JHQCJUJJSA-N
XLogP3.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate?
The IUPAC name of [(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate (CID 58932824) is [(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate.
What is the SMILES notation for [(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate?
The canonical SMILES for [(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate is CCC(=O)O[C@H]1/C(=C/C(=O)OC)CC(CC(C)CC)O[C@@]1(OC)C(C)(C)/C=C/C=O.
What is the InChIKey of [(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate?
The InChIKey is VGKVTVMSKXLYFI-JHQCJUJJSA-N. The full InChI is InChI=1S/C23H36O7/c1-8-16(3)13-18-14-17(15-20(26)27-6)21(29-19(25)9-2)23(28-7,30-18)22(4,5)11-10-12-24/h10-12,15-16,18,21H,8-9,13-14H2,1-7H3/b11-10+,17-15+/t16?,18?,21-,23+/m0/s1.
What are the key properties of [(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate?
[(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate has a molecular weight of 424.53 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate is sourced from PubChem (CID 58932824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).